Electronic structure, phonon and superconductivity for WP 5d-transition metal


TAYRAN C. , ÇAKMAK M.

JOURNAL OF APPLIED PHYSICS, vol.126, no.17, 2019 (Journal Indexed in SCI) identifier identifier

  • Publication Type: Article / Article
  • Volume: 126 Issue: 17
  • Publication Date: 2019
  • Doi Number: 10.1063/1.5122795
  • Title of Journal : JOURNAL OF APPLIED PHYSICS

Abstract

We have reported the electronic structure, elastic, mechanical, phononic, and superconductivity properties for the orthorhombic WP single crystal, which has very recently been discovered to be the first superconductor among 5d-transition metal pnictides using density functional theory. The calculated electronic band structure and density of states reveal that WP is semimetallic in nature and the bands are mainly strengthened by the d-orbital of W atoms as well as determined several semi-Dirac-like points near the Fermi level. Elastic constants, bulk modulus, shear modulus, Young's modulus, Poisson's ratio, and the brittle/ductile nature were determined. Some of these values were found to be compatible with other theoretical values that we found. The phonon spectrum shows that the orthorhombic MnP-type WP structure is dynamically stable. The calculated Debye temperature is comparable to the fitting experimental measurement of the normal state resistivity into the Bloch-Gruneisen function. The electron-phonon coupling parameter shows that WP is weakly coupled. We have also calculated the critical temperature (T-c) value of similar to 0.81 K, which matches the experimental estimated value using electrical resistance, ac magnetic sensitivity, and specific temperature measurements. Published under license by AIP Publishing.